(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate

C35H44O5 — CID 54275481

IUPAC(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OOC(=O)c2ccc(-c3ccccc3)c(CC(C)CC)c2)cc1
InChIInChI=1S/C35H44O5/c1-4-6-7-8-9-10-11-15-24-38-32-21-18-29(19-22-32)34(36)39-40-35(37)30-20-23-33(28-16-13-12-14-17-28)31(26-30)25-27(3)5-2/h12-14,16-23,26-27H,4-11,15,24-25H2,1-3H3
InChIKeyRNCNOIOLRJBRDB-UHFFFAOYSA-N
MW544.73 g/mol
LogP9.39
Rot. Bonds16

About (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate

(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate (PubChem CID 54275481) has the molecular formula C35H44O5 and a molecular weight of 544.73 g/mol. Its IUPAC name is (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Name(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate
PubChem CID54275481
Molecular FormulaC35H44O5
Molecular Weight544.73 g/mol
Exact Mass544.32
IUPAC Name(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OOC(=O)c2ccc(-c3ccccc3)c(CC(C)CC)c2)cc1
InChIInChI=1S/C35H44O5/c1-4-6-7-8-9-10-11-15-24-38-32-21-18-29(19-22-32)34(36)39-40-35(37)30-20-23-33(28-16-13-12-14-17-28)31(26-30)25-27(3)5-2/h12-14,16-23,26-27H,4-11,15,24-25H2,1-3H3
InChIKeyRNCNOIOLRJBRDB-UHFFFAOYSA-N
XLogP9.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
CID 70366354
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
3-(2-butyloctyl)-4-phenylbenzoic acid
CID 135345203
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776

Frequently Asked Questions

What is the IUPAC name of (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate?
The IUPAC name of (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate (CID 54275481) is (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate.
What is the SMILES notation for (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate?
The canonical SMILES for (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate is CCCCCCCCCCOc1ccc(C(=O)OOC(=O)c2ccc(-c3ccccc3)c(CC(C)CC)c2)cc1.
What is the InChIKey of (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate?
The InChIKey is RNCNOIOLRJBRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O5/c1-4-6-7-8-9-10-11-15-24-38-32-21-18-29(19-22-32)34(36)39-40-35(37)30-20-23-33(28-16-13-12-14-17-28)31(26-30)25-27(3)5-2/h12-14,16-23,26-27H,4-11,15,24-25H2,1-3H3.
What are the key properties of (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate?
(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate has a molecular weight of 544.73 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 54275481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).